1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine

C17H19BrClNO — CID 63459343

IUPAC1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(Cl)c(C)c1)c1ccccc1Br
InChIInChI=1S/C17H19BrClNO/c1-3-16(20)17(13-6-4-5-7-14(13)18)21-12-8-9-15(19)11(2)10-12/h4-10,16-17H,3,20H2,1-2H3
InChIKeyXEOOUTFYPPERBH-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.27
Rot. Bonds5

About 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine

1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine (PubChem CID 63459343) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
PubChem CID63459343
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(Cl)c(C)c1)c1ccccc1Br
InChIInChI=1S/C17H19BrClNO/c1-3-16(20)17(13-6-4-5-7-14(13)18)21-12-8-9-15(19)11(2)10-12/h4-10,16-17H,3,20H2,1-2H3
InChIKeyXEOOUTFYPPERBH-UHFFFAOYSA-N
XLogP5.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-methylphenoxy)-1-(2-chlorophenyl)butan-2-amine
CID 63459345
1-(4-bromophenoxy)-1-(2-chlorophenyl)butan-2-amine
CID 63458294
1-(4-bromo-3-methylphenoxy)-1-(2-fluorophenyl)butan-2-amine
CID 83135800
1-(3-bromo-5-fluorophenoxy)-1-(2-bromophenyl)butan-2-amine
CID 81315466
1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
CID 63460438
1-(2-bromophenyl)-1-(2,4-dichlorophenoxy)butan-2-amine
CID 63457464
1-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 55021117
1-(2-bromophenyl)-1-(2,3-dichlorophenoxy)butan-2-amine
CID 63459898
1-(2-chlorophenyl)-1-(3-ethylphenoxy)butan-2-amine
CID 63460803
1-(4-bromo-3-methylphenoxy)-1-pyridin-2-ylbutan-2-amine
CID 83133333
1-[2-(4-chloro-3-methylphenoxy)phenyl]propan-1-amine
CID 112678379
1-(4-bromo-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 83134104

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine?
The IUPAC name of 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine (CID 63459343) is 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine?
The canonical SMILES for 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine is CCC(N)C(Oc1ccc(Cl)c(C)c1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine?
The InChIKey is XEOOUTFYPPERBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-16(20)17(13-6-4-5-7-14(13)18)21-12-8-9-15(19)11(2)10-12/h4-10,16-17H,3,20H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine?
1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine has a molecular weight of 368.70 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-(4-chloro-3-methylphenoxy)butan-2-amine is sourced from PubChem (CID 63459343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).